[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid

C14H22ClN3O2 — CID 175371205

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid
SMILESC=C(C)CC(Cn1cc(Cl)cn1)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)5-11(6-14(3,4)17-13(19)20)8-18-9-12(15)7-16-18/h7,9,11,17H,1,5-6,8H2,2-4H3,(H,19,20)
InChIKeyBOSOYVFYYSYXQJ-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.56
Rot. Bonds7

About [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid

[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid (PubChem CID 175371205) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid
PubChem CID175371205
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid
SMILESC=C(C)CC(Cn1cc(Cl)cn1)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)5-11(6-14(3,4)17-13(19)20)8-18-9-12(15)7-16-18/h7,9,11,17H,1,5-6,8H2,2-4H3,(H,19,20)
InChIKeyBOSOYVFYYSYXQJ-UHFFFAOYSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid (CID 175371205) is [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid is C=C(C)CC(Cn1cc(Cl)cn1)CC(C)(C)NC(=O)O.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid?
The InChIKey is BOSOYVFYYSYXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10(2)5-11(6-14(3,4)17-13(19)20)8-18-9-12(15)7-16-18/h7,9,11,17H,1,5-6,8H2,2-4H3,(H,19,20).
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid?
[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid has a molecular weight of 299.80 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid is sourced from PubChem (CID 175371205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).